| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2000060
Max Phase: Preclinical
Molecular Formula: C14H8F3N3O2S2
Molecular Weight: 371.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C(F)(F)F)ccc1C(=O)Nc1nc2ccsc2c(=O)s1
Standard InChI: InChI=1S/C14H8F3N3O2S2/c1-6-7(2-3-9(18-6)14(15,16)17)11(21)20-13-19-8-4-5-23-10(8)12(22)24-13/h2-5H,1H3,(H,19,20,21)
Standard InChI Key: DXBYMGYFYGCMQO-UHFFFAOYSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 371.37 | Molecular Weight (Monoisotopic): 371.0010 | AlogP: 3.69 | #Rotatable Bonds: 2 |
| Polar Surface Area: 71.95 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.16 | CX Basic pKa: 0.86 | CX LogP: 3.55 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -2.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):